(1S,2R,6S,9S)-7,7-dimethyl-4,9-diphenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione

C23H22N2O4 — CID 11429228

IUPAC(1S,2R,6S,9S)-7,7-dimethyl-4,9-diphenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione
SMILESCC1(C)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2C(=O)OC[C@H](c3ccccc3)N21
InChIInChI=1S/C23H22N2O4/c1-23(2)18-17(20(26)24(21(18)27)15-11-7-4-8-12-15)19-22(28)29-13-16(25(19)23)14-9-5-3-6-10-14/h3-12,16-19H,13H2,1-2H3/t16-,17-,18-,19+/m1/s1
InChIKeyOACAHTGUSYSQLU-MKXGPGLRSA-N
MW390.44 g/mol
LogP2.55
Rot. Bonds2

About (1S,2R,6S,9S)-7,7-dimethyl-4,9-diphenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione

(1S,2R,6S,9S)-7,7-dimethyl-4,9-diphenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione (PubChem CID 11429228) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is (1S,2R,6S,9S)-7,7-dimethyl-4,9-diphenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione.

Molecular Properties

Compound Name(1S,2R,6S,9S)-7,7-dimethyl-4,9-diphenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione
PubChem CID11429228
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name(1S,2R,6S,9S)-7,7-dimethyl-4,9-diphenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione
SMILESCC1(C)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2C(=O)OC[C@H](c3ccccc3)N21
InChIInChI=1S/C23H22N2O4/c1-23(2)18-17(20(26)24(21(18)27)15-11-7-4-8-12-15)19-22(28)29-13-16(25(19)23)14-9-5-3-6-10-14/h3-12,16-19H,13H2,1-2H3/t16-,17-,18-,19+/m1/s1
InChIKeyOACAHTGUSYSQLU-MKXGPGLRSA-N
XLogP2.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,2R,6S,9S)-7,7-dimethyl-4,9-diphenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione with MolForge

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Related Compounds

(4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile
CID 134864071
(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737
(1S,2R,3S,7R,8R,12S)-1,12-dimethyl-5,8-diphenyl-15-oxa-5-azatetracyclo[10.2.1.02,10.03,7]pentadeca-9,13-diene-4,6-dione
CID 132967262
2-methyl-1,3,5-triphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 15019688
(3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903873
(3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100871293
dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate
CID 134924767
(1R,3aS,6aS)-1,5-diphenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98169553
(1S,3aR,6aR)-1,5-diphenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7073029
(1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione
CID 10564037
2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 564083
(3R,3aR,6aS)-2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7408003

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,9S)-7,7-dimethyl-4,9-diphenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione?
The IUPAC name of (1S,2R,6S,9S)-7,7-dimethyl-4,9-diphenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione (CID 11429228) is (1S,2R,6S,9S)-7,7-dimethyl-4,9-diphenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione.
What is the SMILES notation for (1S,2R,6S,9S)-7,7-dimethyl-4,9-diphenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione?
The canonical SMILES for (1S,2R,6S,9S)-7,7-dimethyl-4,9-diphenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione is CC1(C)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2C(=O)OC[C@H](c3ccccc3)N21.
What is the InChIKey of (1S,2R,6S,9S)-7,7-dimethyl-4,9-diphenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione?
The InChIKey is OACAHTGUSYSQLU-MKXGPGLRSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-23(2)18-17(20(26)24(21(18)27)15-11-7-4-8-12-15)19-22(28)29-13-16(25(19)23)14-9-5-3-6-10-14/h3-12,16-19H,13H2,1-2H3/t16-,17-,18-,19+/m1/s1.
What are the key properties of (1S,2R,6S,9S)-7,7-dimethyl-4,9-diphenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione?
(1S,2R,6S,9S)-7,7-dimethyl-4,9-diphenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione has a molecular weight of 390.44 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,9S)-7,7-dimethyl-4,9-diphenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione is sourced from PubChem (CID 11429228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).